Sm2Ga9Ru5

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-622848 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

Sm2Ga9Ru5

MP-ID

mp-622848

Elements

Sites

Density

9.2744

g/cm³

Volume

256.68

Å³

Cell a

6.1624

Cell b

6.1618

Cell c

8.0423

α Angle

112.52

β Angle

112.53

γ Angle

90.00

Space Group

I4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

Bravais Lattice

Stability

Yes

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
13.10	6.7598	2.7	(0,0,1)
20.38	4.3573	2.3	(1,-1,0)
20.38	4.3572	2.3	(1,1,-1)
24.47	3.6376	1.8	(1,0,-2)
24.47	3.6376	1.8	(1,0,1)
24.47	3.6375	1.8	(0,1,1)
24.47	3.6375	1.8	(0,1,-2)
26.37	3.3799	5.4	(0,0,2)
28.98	3.0812	21.7	(2,0,-1)
28.98	3.0809	21.7	(0,2,-1)
31.92	2.8037	10.6	(2,0,-2)
31.92	2.8037	10.6	(2,0,0)
31.92	2.8035	10.6	(0,2,0)
31.92	2.8034	10.6	(0,2,-2)
33.18	2.7004	2.0	(2,-1,-1)
33.18	2.7004	2.0	(2,-1,0)
33.18	2.7003	2.0	(2,1,-1)
33.18	2.7003	1.9	(2,1,-2)
33.18	2.7002	2.0	(1,-2,0)
33.18	2.7002	2.0	(1,-2,1)
33.18	2.7001	2.0	(1,2,-1)
33.18	2.7001	2.0	(1,2,-2)
33.56	2.6706	16.8	(1,-1,-2)
33.56	2.6706	16.8	(1,-1,2)

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Energy Properties

Formation Energy/atom

-0.56465

eV/atom

Energy/atom

-18.66300

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-18.6630

eV/atom

Volume/atom

16.04

Å³

c/a Ratio

1.3051

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ga · 0.563

Element Family

PostTransition-Noble

Solute Fraction

0.438

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9471

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.8738

J/mol·K

Ω Parameter

6.4351

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.821%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3114

smaller = more stable mixing

VEC

4.938

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.411

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8620

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.539

Family

Ga-rich Multi-Component

Matrix Element

Ga · 0.563

Related Tasks

Related computation task IDs (5)

aaadnikg aaadracc aaaelotx aaaetyyh aaafsqei

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-622848

Reference Citation

The crystal structure and related material properties of Sm2Ga9Ru5 were obtained from the Materials Project database (MP-ID: mp-622848, database version v2026.04.13).

Literature Citation

Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0

3D Crystal Structure Rendering

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_Sm2Ga9Ru5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.16236223
_cell_length_b   6.16180584
_cell_length_c   8.04231187
_cell_angle_alpha   112.52357158
_cell_angle_beta   112.52645012
_cell_angle_gamma   90.00209176
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sm2Ga9Ru5
_chemical_formula_sum   'Sm2 Ga9 Ru5'
_cell_volume   256.67620275
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Sm  Sm0  1  0.50183260  0.99863181  0.00040871  1.0
  Sm  Sm1  1  0.00115871  0.50030309  0.00047114  1.0
  Ga  Ga2  1  0.86046355  0.44125868  0.30182768  1.0
  Ga  Ga3  1  0.14233723  0.14012241  0.69934758  1.0
  Ga  Ga4  1  0.44381035  0.85825322  0.30212132  1.0
  Ga  Ga5  1  0.86050131  0.85820327  0.30236062  1.0
  Ga  Ga6  1  0.14218677  0.55663663  0.69879995  1.0
  Ga  Ga7  1  0.55910760  0.13991610  0.69903922  1.0
  Ga  Ga8  1  0.55866982  0.55642678  0.69849488  1.0
  Ga  Ga9  1  0.00173959  0.00036357  0.00041472  1.0
  Ga  Ga10  1  0.44329978  0.44107482  0.30157725  1.0
  Ru  Ru11  1  0.17972935  0.17739633  0.35755749  1.0
  Ru  Ru12  1  0.82283980  0.82052674  0.64325206  1.0
  Ru  Ru13  1  0.75131836  0.24914554  0.50048395  1.0
  Ru  Ru14  1  0.25135730  0.74907003  0.50043487  1.0
  Ru  Ru15  1  0.50130386  0.49898397  0.00045255  1.0

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